N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide

C17H10N4O7S2 — CID 122712915

IUPACN-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
SMILESO=C(NN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)SC1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O7S2/c22-13-5-4-12(21(27)28)7-10(13)8-14-16(24)19(17(29)30-14)18-15(23)9-2-1-3-11(6-9)20(25)26/h1-8,22H,(H,18,23)/b14-8+
InChIKeyYUKSMDSYKTUEDH-RIYZIHGNSA-N
MW446.42 g/mol
LogP2.75
Rot. Bonds5

About N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide

N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide (PubChem CID 122712915) has the molecular formula C17H10N4O7S2 and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
PubChem CID122712915
Molecular FormulaC17H10N4O7S2
Molecular Weight446.42 g/mol
Exact Mass446.00
IUPAC NameN-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
SMILESO=C(NN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)SC1=S)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O7S2/c22-13-5-4-12(21(27)28)7-10(13)8-14-16(24)19(17(29)30-14)18-15(23)9-2-1-3-11(6-9)20(25)26/h1-8,22H,(H,18,23)/b14-8+
InChIKeyYUKSMDSYKTUEDH-RIYZIHGNSA-N
XLogP2.75
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432037
2-hydroxy-N-[5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3845931
N-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide
CID 2852049
3-hydroxy-N-[(5Z)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 27432031
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
4-nitro-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 18880480
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
3-nitro-N-[(5E)-4-oxo-5-[(2-oxo-1,3-dihydroindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 46883774
2-[4-[(E)-[3-[(3-nitrobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862052

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide (CID 122712915) is N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide is O=C(NN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2O)SC1=S)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
The InChIKey is YUKSMDSYKTUEDH-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H10N4O7S2/c22-13-5-4-12(21(27)28)7-10(13)8-14-16(24)19(17(29)30-14)18-15(23)9-2-1-3-11(6-9)20(25)26/h1-8,22H,(H,18,23)/b14-8+.
What are the key properties of N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide?
N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide has a molecular weight of 446.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 122712915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).